(Z)-3-methoxybut-2-enethioic S-acid

C5H8O2S — CID 146597940

IUPAC(Z)-3-methoxybut-2-enethioic S-acid
SMILESCO/C(C)=C\C(=O)S
InChIInChI=1S/C5H8O2S/c1-4(7-2)3-5(6)8/h3H,1-2H3,(H,6,8)/b4-3-
InChIKeyTXLVABOOPNIFTA-ARJAWSKDSA-N
MW132.18 g/mol
LogP0.99
Rot. Bonds2

About (Z)-3-methoxybut-2-enethioic S-acid

(Z)-3-methoxybut-2-enethioic S-acid (PubChem CID 146597940) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is (Z)-3-methoxybut-2-enethioic S-acid.

Molecular Properties

Compound Name(Z)-3-methoxybut-2-enethioic S-acid
PubChem CID146597940
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name(Z)-3-methoxybut-2-enethioic S-acid
SMILESCO/C(C)=C\C(=O)S
InChIInChI=1S/C5H8O2S/c1-4(7-2)3-5(6)8/h3H,1-2H3,(H,6,8)/b4-3-
InChIKeyTXLVABOOPNIFTA-ARJAWSKDSA-N
XLogP0.99
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxybut-2-enethioic S-acid?
The IUPAC name of (Z)-3-methoxybut-2-enethioic S-acid (CID 146597940) is (Z)-3-methoxybut-2-enethioic S-acid.
What is the SMILES notation for (Z)-3-methoxybut-2-enethioic S-acid?
The canonical SMILES for (Z)-3-methoxybut-2-enethioic S-acid is CO/C(C)=C\C(=O)S.
What is the InChIKey of (Z)-3-methoxybut-2-enethioic S-acid?
The InChIKey is TXLVABOOPNIFTA-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(7-2)3-5(6)8/h3H,1-2H3,(H,6,8)/b4-3-.
What are the key properties of (Z)-3-methoxybut-2-enethioic S-acid?
(Z)-3-methoxybut-2-enethioic S-acid has a molecular weight of 132.18 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxybut-2-enethioic S-acid is sourced from PubChem (CID 146597940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).